(2S,4R)-N-methyl-4-[(pyrimidin-2-yl)amino]-1-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]pyrrolidine-2-carboxamide

• ChemBase编号: 780019
• 分子式: C21H33N5O
• 平均质量: 371.51962
• 单一同位素质量: 371.2685107
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)Nc1ncccn1)CCC1=C(CCCC1(C)C)C
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1CCC1=C(C)CCCC1(C)C)Nc1ncccn1
• InChI: InChI=1S/C21H33N5O/c1-15-7-5-9-21(2,3)17(15)8-12-26-14-16(13-18(26)19(27)22-4)25-20-23-10-6-11-24-20/h6,10-11,16,18H,5,7-9,12-14H2,1-4H3,(H,22,27)(H,23,24,25)/t16-,18+/m1/s1
• InChIKey: TUCPTCPSUQRBIY-AEFFLSMTSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N-methyl-4-[(pyrimidin-2-yl)amino]-1-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N-methyl-4-(pyrimidin-2-ylamino)-1-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]pyrrolidine-2-carboxamide
• 别名: (4R)-N-methyl-4-(pyrimidin-2-ylamino)-1-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.582023
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.22811604
• LogD (pH = 7.4): 1.528424
• Log P: 2.1805654
• 摩尔折射率: 110.5753 cm^3
• 极化性: 42.021458 Å^3
• 极化表面积: 70.15 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: 3.61
• LOG S: -4.99
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 6