3-{2-[(2-methoxyethyl)(methyl)amino]ethyl}-8-(3-methyl-1H-pyrazole-5-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 738090
• 分子式: C18H29N5O4
• 平均质量: 379.45396
• 单一同位素质量: 379.22195443
• SMILES: c1(C(=O)N2CCC3(OC(=O)N(C3)CCN(CCOC)C)CC2)[nH]nc(c1)C
• Canonical SMILES: COCCN(CCN1CC2(OC1=O)CCN(CC2)C(=O)c1[nH]nc(c1)C)C
• InChI: InChI=1S/C18H29N5O4/c1-14-12-15(20-19-14)16(24)22-6-4-18(5-7-22)13-23(17(25)27-18)9-8-21(2)10-11-26-3/h12H,4-11,13H2,1-3H3,(H,19,20)
• InChIKey: DVHJUZCZCWBVEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(2-methoxyethyl)(methyl)amino]ethyl}-8-(3-methyl-1H-pyrazole-5-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-{2-[(2-methoxyethyl)(methyl)amino]ethyl}-8-(5-methyl-2H-pyrazole-3-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-{2-[(2-methoxyethyl)(methyl)amino]ethyl}-8-[(3-methyl-1H-pyrazol-5-yl)carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 9.855467
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.3342493
• LogD (pH = 7.4): -1.5636739
• Log P: -0.8849093
• 摩尔折射率: 101.4153 cm^3
• 极化性: 38.426453 Å^3
• 极化表面积: 91.0 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.63
• LOG S: -1.88
• 极化表面积: 91.0 Å^2
• 可自由旋转的化学键: 7