9-[(2S)-3-methyl-2-(methylamino)butanoyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 791210
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)[C@@H](NC)C(C)C)CC2)Cc1ccncc1
• Canonical SMILES: CN[C@H](C(=O)N1CCC2(CC1)CCC(=O)N(C2)Cc1ccncc1)C(C)C
• InChI: InChI=1S/C21H32N4O2/c1-16(2)19(22-3)20(27)24-12-8-21(9-13-24)7-4-18(26)25(15-21)14-17-5-10-23-11-6-17/h5-6,10-11,16,19,22H,4,7-9,12-15H2,1-3H3/t19-/m0/s1
• InChIKey: WEDCOZDOEKLMHZ-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: 9-[(2S)-3-methyl-2-(methylamino)butanoyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(2S)-3-methyl-2-(methylamino)butanoyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(N-methyl-L-valyl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.4557736
• LogD (pH = 7.4): -1.0461975
• Log P: 0.77311784
• 摩尔折射率: 105.5009 cm^3
• 极化性: 41.37699 Å^3
• 极化表面积: 65.54 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: 4
• 质子供体: 1
• Log P: 0.8
• LOG S: -1.3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5