3,3-dimethyl-1-[(3S,4R)-1-[2-(2-methyl-1H-1,3-benzodiazol-1-yl)acetyl]-4-(propan-2-yl)pyrrolidin-3-yl]urea

• ChemBase编号: 543253
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: n1(c(nc2c1cccc2)C)CC(=O)N1C[C@H]([C@H](NC(=O)N(C)C)C1)C(C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NC(=O)N(C)C)C(=O)Cn1c(C)nc2c1cccc2)C
• InChI: InChI=1S/C20H29N5O2/c1-13(2)15-10-24(11-17(15)22-20(27)23(4)5)19(26)12-25-14(3)21-16-8-6-7-9-18(16)25/h6-9,13,15,17H,10-12H2,1-5H3,(H,22,27)/t15-,17+/m0/s1
• InChIKey: WXAIPELJTSIMIX-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: 3,3-dimethyl-1-[(3S,4R)-1-[2-(2-methyl-1H-1,3-benzodiazol-1-yl)acetyl]-4-(propan-2-yl)pyrrolidin-3-yl]urea
• IUPAC传统名: 1-[(3S,4R)-4-isopropyl-1-[2-(2-methyl-1,3-benzodiazol-1-yl)acetyl]pyrrolidin-3-yl]-3,3-dimethylurea
• 别名: N'-{(3S*,4R*)-4-isopropyl-1-[(2-methyl-1H-benzimidazol-1-yl)acetyl]-3-pyrrolidinyl}-N,N-dimethylurea

理论计算性质

JChem

• Acid pKa: 15.247424
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.38115326
• LogD (pH = 7.4): 0.99893564
• Log P: 1.0194201
• 摩尔折射率: 104.0024 cm^3
• 极化性: 41.325695 Å^3
• 极化表面积: 70.47 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: 3
• 质子供体: 1
• Log P: 2.69
• LOG S: -4.21
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 4