(1S,3R)-3-amino-N-[2-(4-methoxyphenyl)ethyl]-N-(pyridin-2-ylmethyl)cyclopentane-1-carboxamide

• ChemBase编号: 755931
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: C(=O)(N(Cc1ncccc1)CCc1ccc(cc1)OC)[C@@H]1C[C@H](N)CC1
• Canonical SMILES: COc1ccc(cc1)CCN(C(=O)[C@H]1CC[C@H](C1)N)Cc1ccccn1
• InChI: InChI=1S/C21H27N3O2/c1-26-20-9-5-16(6-10-20)11-13-24(15-19-4-2-3-12-23-19)21(25)17-7-8-18(22)14-17/h2-6,9-10,12,17-18H,7-8,11,13-15,22H2,1H3/t17-,18+/m0/s1
• InChIKey: XSGHUDFDCLCSQY-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (1S,3R)-3-amino-N-[2-(4-methoxyphenyl)ethyl]-N-(pyridin-2-ylmethyl)cyclopentane-1-carboxamide
• IUPAC传统名: (1S,3R)-3-amino-N-[2-(4-methoxyphenyl)ethyl]-N-(pyridin-2-ylmethyl)cyclopentane-1-carboxamide
• 别名: (1S*,3R*)-3-amino-N-[2-(4-methoxyphenyl)ethyl]-N-(2-pyridinylmethyl)cyclopentanecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0060645
• LogD (pH = 7.4): -0.5843284
• Log P: 2.0361326
• 摩尔折射率: 101.9518 cm^3
• 极化性: 40.121414 Å^3
• 极化表面积: 68.45 Å^2
• 可自由旋转的化学键: 7
• 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: -1.74
• 极化表面积: 68.45 Å^2
• 可自由旋转的化学键: 7