(2S,4R)-4-amino-N-ethyl-1-[3-(4-oxo-3,4-dihydroquinazolin-3-yl)propanoyl]pyrrolidine-2-carboxamide

• ChemBase编号: 725565
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: N1([C@H](C(=O)NCC)C[C@H](C1)N)C(=O)CCn1c(=O)c2c(nc1)cccc2
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1C(=O)CCn1cnc2c(c1=O)cccc2)N
• InChI: InChI=1S/C18H23N5O3/c1-2-20-17(25)15-9-12(19)10-23(15)16(24)7-8-22-11-21-14-6-4-3-5-13(14)18(22)26/h3-6,11-12,15H,2,7-10,19H2,1H3,(H,20,25)/t12-,15+/m1/s1
• InChIKey: OBJINANUCKQJER-DOMZBBRYSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-N-ethyl-1-[3-(4-oxo-3,4-dihydroquinazolin-3-yl)propanoyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-N-ethyl-1-[3-(4-oxoquinazolin-3-yl)propanoyl]pyrrolidine-2-carboxamide
• 别名: (2S,4R)-4-amino-N-ethyl-1-[3-(4-oxoquinazolin-3(4H)-yl)propanoyl]pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.971178
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.0235944
• LogD (pH = 7.4): -2.8194304
• Log P: -1.0814775
• 摩尔折射率: 98.0095 cm^3
• 极化性: 36.654434 Å^3
• 极化表面积: 108.1 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: 5
• 质子供体: 2
• Log P: -0.78
• LOG S: -2.45
• 极化表面积: 110.32 Å^2
• 可自由旋转的化学键: 5