(3R,4S)-4-cyclopropyl-1-[1-(3,4-dimethoxyphenyl)cyclopentanecarbonyl]pyrrolidin-3-amine

• ChemBase编号: 645738
• 分子式: C21H30N2O3
• 平均质量: 358.4745
• 单一同位素质量: 358.22564283
• SMILES: N1(C(=O)C2(c3cc(c(cc3)OC)OC)CCCC2)C[C@H](C2CC2)[C@H](C1)N
• Canonical SMILES: COc1ccc(cc1OC)C1(CCCC1)C(=O)N1C[C@@H]([C@H](C1)N)C1CC1
• InChI: InChI=1S/C21H30N2O3/c1-25-18-8-7-15(11-19(18)26-2)21(9-3-4-10-21)20(24)23-12-16(14-5-6-14)17(22)13-23/h7-8,11,14,16-17H,3-6,9-10,12-13,22H2,1-2H3/t16-,17+/m1/s1
• InChIKey: ZYGAFIQRUQSLJF-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-cyclopropyl-1-[1-(3,4-dimethoxyphenyl)cyclopentanecarbonyl]pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-4-cyclopropyl-1-[1-(3,4-dimethoxyphenyl)cyclopentanecarbonyl]pyrrolidin-3-amine
• 别名: (3R*,4S*)-4-cyclopropyl-1-{[1-(3,4-dimethoxyphenyl)cyclopentyl]carbonyl}-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.62013906
• LogD (pH = 7.4): 0.38408187
• Log P: 2.3588765
• 摩尔折射率: 100.6631 cm^3
• 极化性: 39.849705 Å^3
• 极化表面积: 64.79 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.66
• LOG S: -4.08
• 极化表面积: 64.79 Å^2
• 可自由旋转的化学键: 5