9-(3-methoxypyrazin-2-yl)-2-(1-methylpyrrolidin-3-yl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 549978
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: N1(C(=O)CCC2(C1)CCN(c1c(nccn1)OC)CC2)C1CN(CC1)C
• Canonical SMILES: COc1nccnc1N1CCC2(CC1)CCC(=O)N(C2)C1CCN(C1)C
• InChI: InChI=1S/C19H29N5O2/c1-22-10-4-15(13-22)24-14-19(5-3-16(24)25)6-11-23(12-7-19)17-18(26-2)21-9-8-20-17/h8-9,15H,3-7,10-14H2,1-2H3
• InChIKey: RSRUXUTVQZVCGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(3-methoxypyrazin-2-yl)-2-(1-methylpyrrolidin-3-yl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(3-methoxypyrazin-2-yl)-2-(1-methylpyrrolidin-3-yl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(3-methoxy-2-pyrazinyl)-2-(1-methyl-3-pyrrolidinyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.1074088
• LogD (pH = 7.4): -0.333222
• Log P: 0.52857834
• 摩尔折射率: 101.0108 cm^3
• 极化性: 38.54524 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.9
• LOG S: -3.44
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 3