8-[4-(dimethylamino)naphthalene-1-carbonyl]-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase编号: 411253
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)c1c3c(c(cc1)N(C)C)cccc3)CCC2)C
• Canonical SMILES: CN1CC2(OC1=O)CCCN(CC2)C(=O)c1ccc(c2c1cccc2)N(C)C
• InChI: InChI=1S/C22H27N3O3/c1-23(2)19-10-9-18(16-7-4-5-8-17(16)19)20(26)25-13-6-11-22(12-14-25)15-24(3)21(27)28-22/h4-5,7-10H,6,11-15H2,1-3H3
• InChIKey: LBOXMPWCHJPCHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[4-(dimethylamino)naphthalene-1-carbonyl]-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC传统名: 8-[4-(dimethylamino)naphthalene-1-carbonyl]-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• 别名: 8-[4-(dimethylamino)-1-naphthoyl]-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.501214
• LogD (pH = 7.4): 2.5112276
• Log P: 2.5113568
• 摩尔折射率: 109.7197 cm^3
• 极化性: 42.50127 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.42
• LOG S: -4.05
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 2