8-[(3R,4R)-4-(2-ethyl-4-methyl-1H-imidazol-5-yl)-1-methylpyrrolidine-3-carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 458460
• 分子式: C19H29N5O3
• 平均质量: 375.46526
• 单一同位素质量: 375.22703981
• SMILES: [C@H]1([C@@H](c2c(nc([nH]2)CC)C)CN(C1)C)C(=O)N1CCC2(OC(=O)NC2)CC1
• Canonical SMILES: CCc1nc(c([nH]1)[C@H]1CN(C[C@@H]1C(=O)N1CCC2(CC1)CNC(=O)O2)C)C
• InChI: InChI=1S/C19H29N5O3/c1-4-15-21-12(2)16(22-15)13-9-23(3)10-14(13)17(25)24-7-5-19(6-8-24)11-20-18(26)27-19/h13-14H,4-11H2,1-3H3,(H,20,26)(H,21,22)/t13-,14-/m0/s1
• InChIKey: SEETVMHANZDYRL-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(3R,4R)-4-(2-ethyl-4-methyl-1H-imidazol-5-yl)-1-methylpyrrolidine-3-carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[(3R,4R)-4-(2-ethyl-5-methyl-3H-imidazol-4-yl)-1-methylpyrrolidine-3-carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-{[(3R*,4R*)-4-(2-ethyl-4-methyl-1H-imidazol-5-yl)-1-methylpyrrolidin-3-yl]carbonyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 12.839952
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.871441
• LogD (pH = 7.4): -2.4762335
• Log P: -0.84248435
• 摩尔折射率: 100.7136 cm^3
• 极化性: 38.949574 Å^3
• 极化表面积: 90.56 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: 2
• Log P: 0.13
• LOG S: -3.36
• 极化表面积: 90.56 Å^2
• 可自由旋转的化学键: 3