methyl N-(1-{2-[(5-methylpyrazin-2-yl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl}-1-oxopropan-2-yl)carbamate

• ChemBase编号: 854142
• 分子式: C20H29N5O4
• 平均质量: 403.47536
• 单一同位素质量: 403.22195443
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)C(NC(=O)OC)C)CC2)Cc1ncc(nc1)C
• Canonical SMILES: COC(=O)NC(C(=O)N1CCC2(CC1)CCC(=O)N(C2)Cc1cnc(cn1)C)C
• InChI: InChI=1S/C20H29N5O4/c1-14-10-22-16(11-21-14)12-25-13-20(5-4-17(25)26)6-8-24(9-7-20)18(27)15(2)23-19(28)29-3/h10-11,15H,4-9,12-13H2,1-3H3,(H,23,28)
• InChIKey: KQFSFIIVXSXXAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl N-(1-{2-[(5-methylpyrazin-2-yl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl}-1-oxopropan-2-yl)carbamate
• IUPAC传统名: methyl N-(1-{2-[(5-methylpyrazin-2-yl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl}-1-oxopropan-2-yl)carbamate
• 别名: methyl (1-methyl-2-{2-[(5-methylpyrazin-2-yl)methyl]-3-oxo-2,9-diazaspiro[5.5]undec-9-yl}-2-oxoethyl)carbamate (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.453357
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1136656
• LogD (pH = 7.4): -1.1136509
• Log P: -1.1136504
• 摩尔折射率: 104.7105 cm^3
• 极化性: 40.864532 Å^3
• 极化表面积: 104.73 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: 6
• 质子供体: 1
• Log P: -0.3
• LOG S: -3.19
• 极化表面积: 104.73 Å^2
• 可自由旋转的化学键: 5