1-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]cyclopropane-1-carboxamide

• ChemBase编号: 742573
• 分子式: C16H27N3O3
• 平均质量: 309.40388
• 单一同位素质量: 309.20524174
• SMILES: C1(C(=O)N2C[C@@H](CN3CCCC3)C[C@H](C2)CO)(CC1)C(=O)N
• Canonical SMILES: OC[C@@H]1C[C@H](CN2CCCC2)CN(C1)C(=O)C1(CC1)C(=O)N
• InChI: InChI=1S/C16H27N3O3/c17-14(21)16(3-4-16)15(22)19-9-12(7-13(10-19)11-20)8-18-5-1-2-6-18/h12-13,20H,1-11H2,(H2,17,21)/t12-,13-/m1/s1
• InChIKey: WHJMWDYYQUUGDB-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]cyclopropane-1-carboxamide
• IUPAC传统名: 1-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]cyclopropane-1-carboxamide
• 别名: 1-{[(3R*,5R*)-3-(hydroxymethyl)-5-(1-pyrrolidinylmethyl)-1-piperidinyl]carbonyl}cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.320365
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.354216
• LogD (pH = 7.4): -3.1057103
• Log P: -0.9577637
• 摩尔折射率: 83.7117 cm^3
• 极化性: 32.607574 Å^3
• 极化表面积: 86.87 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: 4
• 质子供体: 2
• Log P: -1.69
• LOG S: -1.32
• 极化表面积: 86.87 Å^2
• 可自由旋转的化学键: 5