(1s,4s)-4-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidine-1-carbonyl]cyclohexan-1-ol

• ChemBase编号: 549697
• 分子式: C18H32N2O3
• 平均质量: 324.45828
• 单一同位素质量: 324.24129289
• SMILES: N1(C(=O)[C@@H]2CC[C@@H](CC2)O)C[C@H]([C@H](C1)CO)CN1CCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)C(=O)[C@@H]1CC[C@@H](CC1)O
• InChI: InChI=1S/C18H32N2O3/c21-13-16-12-20(18(23)14-4-6-17(22)7-5-14)11-15(16)10-19-8-2-1-3-9-19/h14-17,21-22H,1-13H2/t14-,15-,16-,17+/m1/s1
• InChIKey: LDDUOVKIBXRLTC-VQHPVUNQSA-N

名称和登记号

名称

• IUPAC标准名: (1s,4s)-4-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidine-1-carbonyl]cyclohexan-1-ol
• IUPAC传统名: (1s,4s)-4-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidine-1-carbonyl]cyclohexan-1-ol
• 别名: cis-4-{[(3R*,4R*)-3-(hydroxymethyl)-4-(1-piperidinylmethyl)-1-pyrrolidinyl]carbonyl}cyclohexanol

理论计算性质

JChem

• Acid pKa: 15.41734
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.2843556
• LogD (pH = 7.4): -1.870453
• Log P: 0.0484595
• 摩尔折射率: 91.1438 cm^3
• 极化性: 35.676945 Å^3
• 极化表面积: 64.01 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: 0.3
• LOG S: -3.13
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 4