3,3-dimethyl-1-[(3S,4R)-4-(propan-2-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)pyrrolidin-3-yl]urea

• ChemBase编号: 384021
• 分子式: C19H29N3O2S
• 平均质量: 363.51746
• 单一同位素质量: 363.19804818
• SMILES: c1(C(=O)N2C[C@H]([C@H](NC(=O)N(C)C)C2)C(C)C)c2c(sc1)CCCC2
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NC(=O)N(C)C)C(=O)c1csc2c1CCCC2)C
• InChI: InChI=1S/C19H29N3O2S/c1-12(2)14-9-22(10-16(14)20-19(24)21(3)4)18(23)15-11-25-17-8-6-5-7-13(15)17/h11-12,14,16H,5-10H2,1-4H3,(H,20,24)/t14-,16+/m0/s1
• InChIKey: MWAZUWXSCXUEAC-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: 3,3-dimethyl-1-[(3S,4R)-4-(propan-2-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)pyrrolidin-3-yl]urea
• IUPAC传统名: 1-[(3S,4R)-4-isopropyl-1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)pyrrolidin-3-yl]-3,3-dimethylurea
• 别名: N'-[(3S*,4R*)-4-isopropyl-1-(4,5,6,7-tetrahydro-1-benzothien-3-ylcarbonyl)-3-pyrrolidinyl]-N,N-dimethylurea

理论计算性质

JChem

• Acid pKa: 15.139229
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9311562
• LogD (pH = 7.4): 2.9311564
• Log P: 2.9311564
• 摩尔折射率: 101.4522 cm^3
• 极化性: 38.353897 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.29
• LOG S: -4.66
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3