1-(5-{[(4aR,6R,8aS)-8a-(methoxymethyl)-6-(morpholin-4-yl)-decahydroisoquinolin-2-yl]methyl}-1-methyl-1H-pyrrol-3-yl)ethan-1-one

• ChemBase编号: 829279
• 分子式: C23H37N3O3
• 平均质量: 403.55818
• 单一同位素质量: 403.28349206
• SMILES: c1(cn(c(c1)CN1C[C@]2([C@@H](C[C@H](N3CCOCC3)CC2)CC1)COC)C)C(=O)C
• Canonical SMILES: COC[C@]12CC[C@H](C[C@H]2CCN(C1)Cc1cc(cn1C)C(=O)C)N1CCOCC1
• InChI: InChI=1S/C23H37N3O3/c1-18(27)19-12-22(24(2)14-19)15-25-7-5-20-13-21(26-8-10-29-11-9-26)4-6-23(20,16-25)17-28-3/h12,14,20-21H,4-11,13,15-17H2,1-3H3/t20-,21-,23+/m1/s1
• InChIKey: UXUNZBWVZRZIGT-XPNTWCBSSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-{[(4aR,6R,8aS)-8a-(methoxymethyl)-6-(morpholin-4-yl)-decahydroisoquinolin-2-yl]methyl}-1-methyl-1H-pyrrol-3-yl)ethan-1-one
• IUPAC传统名: 1-(5-{[(4aR,6R,8aS)-8a-(methoxymethyl)-6-(morpholin-4-yl)-octahydroisoquinolin-2-yl]methyl}-1-methylpyrrol-3-yl)ethanone
• 别名: 1-(5-{[(4aR*,6R*,8aS*)-8a-(methoxymethyl)-6-morpholin-4-yloctahydroisoquinolin-2(1H)-yl]methyl}-1-methyl-1H-pyrrol-3-yl)ethanone

理论计算性质

JChem

• Acid pKa: 15.896891
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.2963612
• LogD (pH = 7.4): 0.1402278
• Log P: 1.4675046
• 摩尔折射率: 116.4933 cm^3
• 极化性: 45.249527 Å^3
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.49
• LOG S: -1.55
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 6