(3R,4S)-4-cyclopropyl-1-(1-phenylcyclopentanecarbonyl)pyrrolidin-3-amine

• ChemBase编号: 663958
• 分子式: C19H26N2O
• 平均质量: 298.42254
• 单一同位素质量: 298.20451346
• SMILES: N1(C(=O)C2(c3ccccc3)CCCC2)C[C@H](C2CC2)[C@H](C1)N
• Canonical SMILES: N[C@H]1CN(C[C@@H]1C1CC1)C(=O)C1(CCCC1)c1ccccc1
• InChI: InChI=1S/C19H26N2O/c20-17-13-21(12-16(17)14-8-9-14)18(22)19(10-4-5-11-19)15-6-2-1-3-7-15/h1-3,6-7,14,16-17H,4-5,8-13,20H2/t16-,17+/m1/s1
• InChIKey: PCAZTQBOSXWKKS-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-cyclopropyl-1-(1-phenylcyclopentanecarbonyl)pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-4-cyclopropyl-1-(1-phenylcyclopentanecarbonyl)pyrrolidin-3-amine
• 别名: (3R*,4S*)-4-cyclopropyl-1-[(1-phenylcyclopentyl)carbonyl]pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.30479655
• LogD (pH = 7.4): 0.6994244
• Log P: 2.6742191
• 摩尔折射率: 87.7367 cm^3
• 极化性: 34.826485 Å^3
• 极化表面积: 46.33 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: 2
• 质子供体: 1
• Log P: 2.92
• LOG S: -3.87
• 极化表面积: 46.33 Å^2
• 可自由旋转的化学键: 3