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

• ChemBase编号: 371473
• 分子式: C17H34N4O2
• 平均质量: 326.47746
• 单一同位素质量: 326.26817635
• SMILES: N1(C(=O)NCCCC)C[C@H]([C@H](C1)CO)CN1CCN(CCC1)C
• Canonical SMILES: CCCCNC(=O)N1C[C@@H]([C@@H](C1)CN1CCCN(CC1)C)CO
• InChI: InChI=1S/C17H34N4O2/c1-3-4-6-18-17(23)21-12-15(16(13-21)14-22)11-20-8-5-7-19(2)9-10-20/h15-16,22H,3-14H2,1-2H3,(H,18,23)/t15-,16-/m1/s1
• InChIKey: SUVSNZLNXPPWCK-HZPDHXFCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.195399
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.03927
• LogD (pH = 7.4): -2.4892352
• Log P: -0.40758145
• 摩尔折射率: 94.4926 cm^3
• 极化性: 36.601357 Å^3
• 极化表面积: 59.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.48
• LOG S: -1.99
• 极化表面积: 59.05 Å^2
• 可自由旋转的化学键: 6