3-[2-(dimethylamino)ethyl]-8-[2-(methylamino)pyridine-4-carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 608062
• 分子式: C18H27N5O3
• 平均质量: 361.43868
• 单一同位素质量: 361.21138975
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)c1cc(ncc1)NC)CC2)CCN(C)C
• Canonical SMILES: CNc1nccc(c1)C(=O)N1CCC2(CC1)OC(=O)N(C2)CCN(C)C
• InChI: InChI=1S/C18H27N5O3/c1-19-15-12-14(4-7-20-15)16(24)22-8-5-18(6-9-22)13-23(17(25)26-18)11-10-21(2)3/h4,7,12H,5-6,8-11,13H2,1-3H3,(H,19,20)
• InChIKey: SJMXBAYUSCRJCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(dimethylamino)ethyl]-8-[2-(methylamino)pyridine-4-carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-[2-(dimethylamino)ethyl]-8-[2-(methylamino)pyridine-4-carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-[2-(dimethylamino)ethyl]-8-[2-(methylamino)isonicotinoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.1763778
• LogD (pH = 7.4): -1.3326006
• Log P: -0.23531863
• 摩尔折射率: 100.5658 cm^3
• 极化性: 37.513504 Å^3
• 极化表面积: 78.01 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: 5
• 质子供体: 1
• Log P: 0.26
• LOG S: -3.37
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 5