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

• ChemBase编号: 853735
• 分子式: C20H33N5O2
• 平均质量: 375.50832
• 单一同位素质量: 375.26342532
• SMILES: N1(C[C@H]([C@H](NC(=O)N(C)C)C1)C(C)C)C(=O)CCc1n[nH]c2c1CCCC2
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NC(=O)N(C)C)C(=O)CCc1n[nH]c2c1CCCC2)C
• InChI: InChI=1S/C20H33N5O2/c1-13(2)15-11-25(12-18(15)21-20(27)24(3)4)19(26)10-9-17-14-7-5-6-8-16(14)22-23-17/h13,15,18H,5-12H2,1-4H3,(H,21,27)(H,22,23)/t15-,18+/m0/s1
• InChIKey: AUTHHUCGPCIIAD-MAUKXSAKSA-N

名称和登记号

名称

• IUPAC标准名: 3,3-dimethyl-1-[(3S,4R)-4-(propan-2-yl)-1-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]pyrrolidin-3-yl]urea
• IUPAC传统名: 1-[(3S,4R)-4-isopropyl-1-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]pyrrolidin-3-yl]-3,3-dimethylurea
• 别名: N'-{(3S*,4R*)-4-isopropyl-1-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]-3-pyrrolidinyl}-N,N-dimethylurea

理论计算性质

JChem

• Acid pKa: 14.873106
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3850082
• LogD (pH = 7.4): 1.3852003
• Log P: 1.3852026
• 摩尔折射率: 106.3558 cm^3
• 极化性: 40.397217 Å^3
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.79
• LOG S: -4.32
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 5