N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-4-methyl-3,4-dihydro-2H-1,4-benzoxazine-7-carboxamide

• ChemBase编号: 372170
• 分子式: C16H23N3O3
• 平均质量: 305.37212
• 单一同位素质量: 305.17394161
• SMILES: N1([C@@H](C[C@@H](NC(=O)c2cc3c(N(CCO3)C)cc2)C1)CO)C
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C)NC(=O)c1ccc2c(c1)OCCN2C
• InChI: InChI=1S/C16H23N3O3/c1-18-5-6-22-15-7-11(3-4-14(15)18)16(21)17-12-8-13(10-20)19(2)9-12/h3-4,7,12-13,20H,5-6,8-10H2,1-2H3,(H,17,21)/t12-,13+/m1/s1
• InChIKey: CRCMIIOZOQFAIN-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-4-methyl-3,4-dihydro-2H-1,4-benzoxazine-7-carboxamide
• IUPAC传统名: N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-4-methyl-2,3-dihydro-1,4-benzoxazine-7-carboxamide
• 别名: N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-4-methyl-3,4-dihydro-2H-1,4-benzoxazine-7-carboxamide

理论计算性质

JChem

• Acid pKa: 14.928638
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.2076328
• LogD (pH = 7.4): -0.45755687
• Log P: 0.16292126
• 摩尔折射率: 85.5041 cm^3
• 极化性: 32.25642 Å^3
• 极化表面积: 65.04 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: 4
• 质子供体: 2
• Log P: 1.19
• LOG S: -2.45
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 3