N-[(2R,3R)-1'-[3-(furan-2-yl)propanoyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide

• ChemBase编号: 392767
• 分子式: C24H30N2O4
• 平均质量: 410.506
• 单一同位素质量: 410.22055745
• SMILES: C12(c3c([C@H]([C@@H]1OC)NC(=O)CC)cccc3)CCN(C(=O)CCc1occc1)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)CC)c2c(C31CCN(CC3)C(=O)CCc1ccco1)cccc2
• InChI: InChI=1S/C24H30N2O4/c1-3-20(27)25-22-18-8-4-5-9-19(18)24(23(22)29-2)12-14-26(15-13-24)21(28)11-10-17-7-6-16-30-17/h4-9,16,22-23H,3,10-15H2,1-2H3,(H,25,27)/t22-,23+/m1/s1
• InChIKey: ASNLRNKOWDSAFT-PKTZIBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.332313
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.127063
• LogD (pH = 7.4): 2.1270628
• Log P: 2.1270633
• 摩尔折射率: 113.8292 cm^3
• 极化性: 44.219505 Å^3
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.48
• LOG S: -4.25
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 4