(1S,9S)-11-{2-methyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl}-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase编号: 629202
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: c1(N2C[C@H]3c4n(c(=O)ccc4)C[C@H](C2)C3)c2c(nc(n1)C)CNC2
• Canonical SMILES: Cc1nc(N2C[C@@H]3C[C@@H](C2)c2n(C3)c(=O)ccc2)c2c(n1)CNC2
• InChI: InChI=1S/C18H21N5O/c1-11-20-15-7-19-6-14(15)18(21-11)22-8-12-5-13(10-22)16-3-2-4-17(24)23(16)9-12/h2-4,12-13,19H,5-10H2,1H3
• InChIKey: KZXXKBMVUQAWNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1S,9S)-11-{2-methyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC传统名: (1S,9S)-11-{2-methyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• 别名: (1S,5R)-3-(2-methyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)-1,2,3,4,5,6-hexahydro-8H-1,5-methanopyrido[1,2-a][1,5]diazocin-8-one

理论计算性质

JChem

• Log P: 0.9393088
• 摩尔折射率: 95.6041 cm^3
• 极化性: 34.713608 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.96694297
• LogD (pH = 7.4): 0.63098645

Provided by Chembridge

• Log P: -0.78
• LOG S: -2.2
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 1
• 质子受体: 4
• 质子供体: 1