N-[(2R,3R)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2H-1,3-benzodioxole-5-carboxamide

• ChemBase编号: 417965
• 分子式: C22H24N2O4
• 平均质量: 380.43696
• 单一同位素质量: 380.17360726
• SMILES: [C@H]1(NC(=O)c2cc3c(OCO3)cc2)[C@@H](C2(c3c1cccc3)CCNCC2)OC
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2ccc3c(c2)OCO3)c2c(C31CCNCC3)cccc2
• InChI: InChI=1S/C22H24N2O4/c1-26-20-19(24-21(25)14-6-7-17-18(12-14)28-13-27-17)15-4-2-3-5-16(15)22(20)8-10-23-11-9-22/h2-7,12,19-20,23H,8-11,13H2,1H3,(H,24,25)/t19-,20+/m1/s1
• InChIKey: MJSCKZPYPDBZFI-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2H-1,3-benzodioxole-5-carboxamide
• IUPAC传统名: N-[(2R,3R)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2H-1,3-benzodioxole-5-carboxamide
• 别名: N-[(2R*,3R*)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-1,3-benzodioxole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.750804
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1084129
• LogD (pH = 7.4): -0.4083657
• Log P: 2.1107454
• 摩尔折射率: 104.206 cm^3
• 极化性: 40.709076 Å^3
• 极化表面积: 68.82 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.94
• LOG S: -3.63
• 极化表面积: 68.82 Å^2
• 可自由旋转的化学键: 3