1-[(3S,5R)-3-(hydroxymethyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidine-1-carbonyl]cyclopropane-1-carboxamide

• ChemBase编号: 608485
• 分子式: C18H32N4O3
• 平均质量: 352.47168
• 单一同位素质量: 352.2474409
• SMILES: C1(C(=O)N2C[C@@H](CN3CCN(CCC3)C)C[C@@H](C2)CO)(CC1)C(=O)N
• Canonical SMILES: OC[C@H]1C[C@H](CN2CCCN(CC2)C)CN(C1)C(=O)C1(CC1)C(=O)N
• InChI: InChI=1S/C18H32N4O3/c1-20-5-2-6-21(8-7-20)10-14-9-15(13-23)12-22(11-14)17(25)18(3-4-18)16(19)24/h14-15,23H,2-13H2,1H3,(H2,19,24)/t14-,15+/m1/s1
• InChIKey: ZDBOPKHDXFRBPI-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,5R)-3-(hydroxymethyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidine-1-carbonyl]cyclopropane-1-carboxamide
• IUPAC传统名: 1-[(3S,5R)-3-(hydroxymethyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidine-1-carbonyl]cyclopropane-1-carboxamide
• 别名: 1-({(3S*,5R*)-3-(hydroxymethyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-piperidinyl}carbonyl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.320365
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.143845
• LogD (pH = 7.4): -3.638681
• Log P: -1.4564818
• 摩尔折射率: 97.0862 cm^3
• 极化性: 37.8075 Å^3
• 极化表面积: 90.11 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: 5
• 质子供体: 2
• Log P: -2.26
• LOG S: -1.15
• 极化表面积: 90.11 Å^2
• 可自由旋转的化学键: 5