(3R,4R)-N-cyclopentyl-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidine-1-carboxamide

• ChemBase编号: 743572
• 分子式: C18H34N4O2
• 平均质量: 338.48816
• 单一同位素质量: 338.26817635
• SMILES: N1(C(=O)NC2CCCC2)C[C@H]([C@H](C1)CO)CN1CCN(CCC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)C(=O)NC1CCCC1
• InChI: InChI=1S/C18H34N4O2/c1-20-7-4-8-21(10-9-20)11-15-12-22(13-16(15)14-23)18(24)19-17-5-2-3-6-17/h15-17,23H,2-14H2,1H3,(H,19,24)/t15-,16-/m1/s1
• InChIKey: UGDWXBDPAKJBCH-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-N-cyclopentyl-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidine-1-carboxamide
• IUPAC传统名: (3R,4R)-N-cyclopentyl-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidine-1-carboxamide
• 别名: (3R*,4R*)-N-cyclopentyl-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.112384
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.008468
• LogD (pH = 7.4): -2.4584324
• Log P: -0.3767786
• 摩尔折射率: 97.0322 cm^3
• 极化性: 37.715416 Å^3
• 极化表面积: 59.05 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: 4
• 质子供体: 2
• Log P: 0.38
• LOG S: -1.99
• 极化表面积: 59.05 Å^2
• 可自由旋转的化学键: 4