9-[(2R)-2-cyclohexyl-2-hydroxyacetyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 776321
• 分子式: C23H33N3O3
• 平均质量: 399.52642
• 单一同位素质量: 399.25219193
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)[C@@H](C1CCCCC1)O)CC2)Cc1ccncc1
• Canonical SMILES: O=C([C@@H](C1CCCCC1)O)N1CCC2(CC1)CCC(=O)N(C2)Cc1ccncc1
• InChI: InChI=1S/C23H33N3O3/c27-20-6-9-23(17-26(20)16-18-7-12-24-13-8-18)10-14-25(15-11-23)22(29)21(28)19-4-2-1-3-5-19/h7-8,12-13,19,21,28H,1-6,9-11,14-17H2/t21-/m1/s1
• InChIKey: HBPIWVWXMOJIAN-OAQYLSRUSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(2R)-2-cyclohexyl-2-hydroxyacetyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(2R)-2-cyclohexyl-2-hydroxyacetyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(2R)-2-cyclohexyl-2-hydroxyacetyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 12.92982
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2077955
• LogD (pH = 7.4): 1.3157785
• Log P: 1.3173994
• 摩尔折射率: 111.0696 cm^3
• 极化性: 43.43178 Å^3
• 极化表面积: 73.74 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: 1
• Log P: 1.69
• LOG S: -2.26
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 4