2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-N-[3-(pyrrolidin-1-yl)propyl]-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 862015
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: c1(nc2c(n1C)ccc(C(=O)NCCCN1CCCC1)c2)N1C[C@H](CC1)O
• Canonical SMILES: O[C@H]1CCN(C1)c1nc2c(n1C)ccc(c2)C(=O)NCCCN1CCCC1
• InChI: InChI=1S/C20H29N5O2/c1-23-18-6-5-15(19(27)21-8-4-11-24-9-2-3-10-24)13-17(18)22-20(23)25-12-7-16(26)14-25/h5-6,13,16,26H,2-4,7-12,14H2,1H3,(H,21,27)/t16-/m0/s1
• InChIKey: RGSNZAOHKGTLPX-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-N-[3-(pyrrolidin-1-yl)propyl]-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-N-[3-(pyrrolidin-1-yl)propyl]-1,3-benzodiazole-5-carboxamide
• 别名: 2-[(3S)-3-hydroxy-1-pyrrolidinyl]-1-methyl-N-[3-(1-pyrrolidinyl)propyl]-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.44291
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.3884618
• LogD (pH = 7.4): -0.8047971
• Log P: 1.0922918
• 摩尔折射率: 107.0266 cm^3
• 极化性: 41.316547 Å^3
• 极化表面积: 73.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.78
• LOG S: -2.58
• 极化表面积: 73.63 Å^2
• 可自由旋转的化学键: 6