(3R,4R)-3-(azepan-1-ylmethyl)-N-cyclopentyl-4-(hydroxymethyl)pyrrolidine-1-carboxamide

• ChemBase编号: 398654
• 分子式: C18H33N3O2
• 平均质量: 323.47352
• 单一同位素质量: 323.25727731
• SMILES: N1(C(=O)NC2CCCC2)C[C@H]([C@H](C1)CO)CN1CCCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCCC1)C(=O)NC1CCCC1
• InChI: InChI=1S/C18H33N3O2/c22-14-16-13-21(18(23)19-17-7-3-4-8-17)12-15(16)11-20-9-5-1-2-6-10-20/h15-17,22H,1-14H2,(H,19,23)/t15-,16-/m1/s1
• InChIKey: MODZMTXJMNKDDG-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3-(azepan-1-ylmethyl)-N-cyclopentyl-4-(hydroxymethyl)pyrrolidine-1-carboxamide
• IUPAC传统名: (3R,4R)-3-(azepan-1-ylmethyl)-N-cyclopentyl-4-(hydroxymethyl)pyrrolidine-1-carboxamide
• 别名: (3R*,4R*)-3-(1-azepanylmethyl)-N-cyclopentyl-4-(hydroxymethyl)-1-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.185544
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.4218268
• LogD (pH = 7.4): -1.3285944
• Log P: 1.0110769
• 摩尔折射率: 92.8597 cm^3
• 极化性: 36.18734 Å^3
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.08
• LOG S: -3.33
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 4