N-[(1R,3R)-3-aminocyclopentyl]-1-[(4-methoxyphenyl)amino]cyclohexane-1-carboxamide

• ChemBase编号: 638517
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: C(=O)(C1(Nc2ccc(cc2)OC)CCCCC1)N[C@H]1C[C@H](N)CC1
• Canonical SMILES: COc1ccc(cc1)NC1(CCCCC1)C(=O)N[C@@H]1CC[C@H](C1)N
• InChI: InChI=1S/C19H29N3O2/c1-24-17-9-7-15(8-10-17)22-19(11-3-2-4-12-19)18(23)21-16-6-5-14(20)13-16/h7-10,14,16,22H,2-6,11-13,20H2,1H3,(H,21,23)/t14-,16-/m1/s1
• InChIKey: YNIPIKSEPFCYNE-GDBMZVCRSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,3R)-3-aminocyclopentyl]-1-[(4-methoxyphenyl)amino]cyclohexane-1-carboxamide
• IUPAC传统名: N-[(1R,3R)-3-aminocyclopentyl]-1-[(4-methoxyphenyl)amino]cyclohexane-1-carboxamide
• 别名: N-[(1R*,3R*)-3-aminocyclopentyl]-1-[(4-methoxyphenyl)amino]cyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.4798975
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.0238398
• LogD (pH = 7.4): -0.47089577
• Log P: 1.9987947
• 摩尔折射率: 96.2691 cm^3
• 极化性: 37.36051 Å^3
• 极化表面积: 76.38 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: 3
• 质子供体: 3
• Log P: 1.38
• LOG S: -2.8
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 5