(3S)-1-(1-methyl-5-{1-oxa-8-azaspiro[4.5]decane-8-carbonyl}-1H-1,3-benzodiazol-2-yl)pyrrolidin-3-ol

• ChemBase编号: 742100
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: c1(nc2c(n1C)ccc(C(=O)N1CCC3(OCCC3)CC1)c2)N1C[C@H](CC1)O
• Canonical SMILES: O[C@H]1CCN(C1)c1nc2c(n1C)ccc(c2)C(=O)N1CCC2(CC1)CCCO2
• InChI: InChI=1S/C21H28N4O3/c1-23-18-4-3-15(13-17(18)22-20(23)25-9-5-16(26)14-25)19(27)24-10-7-21(8-11-24)6-2-12-28-21/h3-4,13,16,26H,2,5-12,14H2,1H3/t16-/m0/s1
• InChIKey: CQRIUGIBOBTCDS-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-1-(1-methyl-5-{1-oxa-8-azaspiro[4.5]decane-8-carbonyl}-1H-1,3-benzodiazol-2-yl)pyrrolidin-3-ol
• IUPAC传统名: (3S)-1-(1-methyl-5-{1-oxa-8-azaspiro[4.5]decane-8-carbonyl}-1,3-benzodiazol-2-yl)pyrrolidin-3-ol
• 别名: (3S)-1-[1-methyl-5-(1-oxa-8-azaspiro[4.5]dec-8-ylcarbonyl)-1H-benzimidazol-2-yl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.827527
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9661849
• LogD (pH = 7.4): 1.1199201
• Log P: 1.1223185
• 摩尔折射率: 107.4039 cm^3
• 极化性: 41.600414 Å^3
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.1
• LOG S: -3.23
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 2