N-[(2R,3R)-2-methoxy-1'-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide

• ChemBase编号: 411211
• 分子式: C25H31N5O3S
• 平均质量: 481.61034
• 单一同位素质量: 481.21476088
• SMILES: c1(n(cnn1)C)Sc1oc(cc1)CN1CCC2(c3c([C@H]([C@@H]2OC)NC(=O)CC)cccc3)CC1
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)CC)c2c(C31CCN(CC3)Cc1ccc(o1)Sc1nncn1C)cccc2
• InChI: InChI=1S/C25H31N5O3S/c1-4-20(31)27-22-18-7-5-6-8-19(18)25(23(22)32-3)11-13-30(14-12-25)15-17-9-10-21(33-17)34-24-28-26-16-29(24)2/h5-10,16,22-23H,4,11-15H2,1-3H3,(H,27,31)/t22-,23+/m1/s1
• InChIKey: HEQLGBHFZVYMHN-PKTZIBPZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-2-methoxy-1'-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide
• IUPAC传统名: N-[(2R,3R)-2-methoxy-1'-({5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide
• 别名: N-[(2R*,3R*)-2-methoxy-1'-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]-2-furyl}methyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]propanamide

理论计算性质

JChem

• Acid pKa: 12.994446
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.102671854
• LogD (pH = 7.4): 1.6695156
• Log P: 2.6086857
• 摩尔折射率: 134.1721 cm^3
• 极化性: 51.220535 Å^3
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.81
• LOG S: -5.16
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 5